3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

C12H22FN3OS — CID 138607865

IUPAC3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCC(F)C2)CC1
InChIInChI=1S/C12H22FN3OS/c1-9(18)15-6-3-11(4-7-15)14-12(17)16-5-2-10(13)8-16/h9-11,18H,2-8H2,1H3,(H,14,17)
InChIKeyMMMXXJHBWGAARF-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.48
Rot. Bonds2

About 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 138607865) has the molecular formula C12H22FN3OS and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID138607865
Molecular FormulaC12H22FN3OS
Molecular Weight275.39 g/mol
Exact Mass275.15
IUPAC Name3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCC(F)C2)CC1
InChIInChI=1S/C12H22FN3OS/c1-9(18)15-6-3-11(4-7-15)14-12(17)16-5-2-10(13)8-16/h9-11,18H,2-8H2,1H3,(H,14,17)
InChIKeyMMMXXJHBWGAARF-UHFFFAOYSA-N
XLogP1.48
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 124199404
3-fluoro-N-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 126752751
N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 135225023
N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 138603736
1-[2-[(4,5-Dimethyl-1,3-thiazolidin-2-yl)amino]ethyl]-1-ethyl-3-(3-fluoropiperidin-4-yl)urea
CID 154607667
N,N-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]piperidine-1-carboxamide
CID 103912745
1-Piperidin-4-yl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazolidin-2-one
CID 116617521
N-ethyl-4-(2-((ethylthio)methyl)pyrrolidin-1-yl)piperidine-1-carboxamide
CID 76148995
N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 18723341
N-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 126752748
1,1-Dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea
CID 126759775
N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 126759815

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide (CID 138607865) is 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide is CC(S)N1CCC(NC(=O)N2CCC(F)C2)CC1.
What is the InChIKey of 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is MMMXXJHBWGAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3OS/c1-9(18)15-6-3-11(4-7-15)14-12(17)16-5-2-10(13)8-16/h9-11,18H,2-8H2,1H3,(H,14,17).
What are the key properties of 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 275.39 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 138607865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).